3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

C22H25N7 — CID 170704801

IUPAC3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(C#N)C4)ccnn3c2)cn1
InChIInChI=1S/C22H25N7/c1-26-11-17(10-25-26)16-8-22-21(4-5-24-28(22)12-16)27-13-18-2-3-19(14-27)29(18)20-6-15(7-20)9-23/h4-5,8,10-12,15,18-20H,2-3,6-7,13-14H2,1H3
InChIKeyKEKOMVNVUNWGIN-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.69
Rot. Bonds3

About 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 170704801) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID170704801
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(C#N)C4)ccnn3c2)cn1
InChIInChI=1S/C22H25N7/c1-26-11-17(10-25-26)16-8-22-21(4-5-24-28(22)12-16)27-13-18-2-3-19(14-27)29(18)20-6-15(7-20)9-23/h4-5,8,10-12,15,18-20H,2-3,6-7,13-14H2,1H3
InChIKeyKEKOMVNVUNWGIN-UHFFFAOYSA-N
XLogP2.69
TPSA65.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 170704801) is 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(C#N)C4)ccnn3c2)cn1.
What is the InChIKey of 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The InChIKey is KEKOMVNVUNWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-26-11-17(10-25-26)16-8-22-21(4-5-24-28(22)12-16)27-13-18-2-3-19(14-27)29(18)20-6-15(7-20)9-23/h4-5,8,10-12,15,18-20H,2-3,6-7,13-14H2,1H3.
What are the key properties of 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 387.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 170704801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).